\begin{table}%t3
%\centering
\par
\caption{\label{fundamentals}Calculated fundamental vibrational energies $[$cm$^{-1}]$ compared with experimental values \cite{nist}.}
\small \begin{tabular}{lll}
\hline \hline
Mode & Theo.  & Exp. \\
 \hline
$n_1$ & 2901 & 2917 \\
$n_2$ & 1521 & 1534\\
$n_3$ & 3004 & 3019\\
$n_4$ & 1309 & 1306\\
\hline
\end{tabular}
\end{table}